WO2000015178A3 - Computer implemented pharmacokinetics method and program - Google Patents

Computer implemented pharmacokinetics method and program Download PDF

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Publication number
WO2000015178A3
WO2000015178A3 PCT/US1999/021001 US9921001W WO0015178A3 WO 2000015178 A3 WO2000015178 A3 WO 2000015178A3 US 9921001 W US9921001 W US 9921001W WO 0015178 A3 WO0015178 A3 WO 0015178A3
Authority
WO
WIPO (PCT)
Prior art keywords
tool
methods
computer
predicting
interest
Prior art date
Application number
PCT/US1999/021001
Other languages
French (fr)
Other versions
WO2000015178A2 (en
WO2000015178A9 (en
Inventor
George M Grass
Glen D Leesman
Daniel A Norris
Patrick J Sinko
John E Wehrli
Original Assignee
Navicyte Inc
George M Grass
Glen D Leesman
Daniel A Norris
Patrick J Sinko
John E Wehrli
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Navicyte Inc, George M Grass, Glen D Leesman, Daniel A Norris, Patrick J Sinko, John E Wehrli filed Critical Navicyte Inc
Priority to CA002344036A priority Critical patent/CA2344036A1/en
Priority to AU62474/99A priority patent/AU768368B2/en
Priority to JP2000569763A priority patent/JP2002524809A/en
Priority to EP99949642A priority patent/EP1144675A4/en
Publication of WO2000015178A2 publication Critical patent/WO2000015178A2/en
Publication of WO2000015178A3 publication Critical patent/WO2000015178A3/en
Publication of WO2000015178A9 publication Critical patent/WO2000015178A9/en

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Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry
    • A—HUMAN NECESSITIES
    • A61—MEDICAL OR VETERINARY SCIENCE; HYGIENE
    • A61P—SPECIFIC THERAPEUTIC ACTIVITY OF CHEMICAL COMPOUNDS OR MEDICINAL PREPARATIONS
    • A61P31/00—Antiinfectives, i.e. antibiotics, antiseptics, chemotherapeutics
    • A61P31/12—Antivirals
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry
    • G16C20/62—Design of libraries
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02A—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE
    • Y02A90/00—Technologies having an indirect contribution to adaptation to climate change
    • Y02A90/10—Information and communication technologies [ICT] supporting adaptation to climate change, e.g. for weather forecasting or climate simulation

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  • Chemical & Material Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Medicinal Chemistry (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Library & Information Science (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Molecular Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Biochemistry (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • General Chemical & Material Sciences (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Oncology (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Virology (AREA)
  • Nuclear Medicine, Radiotherapy & Molecular Imaging (AREA)
  • Organic Chemistry (AREA)
  • Communicable Diseases (AREA)
  • Animal Behavior & Ethology (AREA)
  • Public Health (AREA)
  • Veterinary Medicine (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
  • Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)

Abstract

The present invention relates to a pharmacokinetic-based design and selection tool (PK tool) and methods for predicting absoption of an administered compound of interest. The methods utilize the tools, and optionally a separately operable component or subsystem thereof. The PK tool includes as computer-readable components: (1) input/output system; (2) physiologic-based simulation model of one or more segments of a mammalian system of interest having one or more physiological barriers to absorption that is based on the selected route of administration; and (3) simulation engine having a differential equation solver. The invention also provides methods for optimizing as well as enabling minimal input requirements a physiologic-based simulation model for predicting in vivo absorption, and optionally one or more additional properties, from either in vitro or in vivo data. The PK tool of the invention may be provided as a computer system, as an article of manufacture in the form of a computer-readable medium, or a computer program product and the like. Subsystems and individual components of the PK tool also can be utilized and adapted in a variety of disparate applications for predicting the fate of an administered compound. The PK tool and methods of the invention can be used to screen and design compound libraries, select and design drugs, as well as predict drug efficacy in mammals from in vitro and/or in vivo data of one or more compounds of interest. The PK tool and methods of the invention also find use in selecting, designing, and preparing drug compounds, and multi-compound drugs and drug formulations (i.e., drug delivery system) for preparation of medicaments for use in treating mammalian disorders.
PCT/US1999/021001 1998-09-14 1999-09-14 Computer implemented pharmacokinetics method and program WO2000015178A2 (en)

Priority Applications (4)

Application Number Priority Date Filing Date Title
CA002344036A CA2344036A1 (en) 1998-09-14 1999-09-14 Pharmacokinetic-based drug design tool and method
AU62474/99A AU768368B2 (en) 1998-09-14 1999-09-14 Pharmacokinetic-based drug design tool and method
JP2000569763A JP2002524809A (en) 1998-09-14 1999-09-14 Pharmacokinetic-based drug design tools and methods
EP99949642A EP1144675A4 (en) 1998-09-14 1999-09-14 Pharmacokinetic-based drug design tool and method

Applications Claiming Priority (20)

Application Number Priority Date Filing Date Title
US10029098P 1998-09-14 1998-09-14
US10022498P 1998-09-14 1998-09-14
US60/100,290 1998-09-14
US60/100,224 1998-09-14
US10923498P 1998-11-18 1998-11-18
US10923298P 1998-11-18 1998-11-18
US60/109,232 1998-11-18
US60/109,234 1998-11-18
US32006999A 1999-05-26 1999-05-26
US09/320,371 US6647358B2 (en) 1998-09-14 1999-05-26 Pharmacokinetic-based drug design tool and method
US09/320,371 1999-05-26
US09/320,544 US20020010550A1 (en) 1998-09-14 1999-05-26 Pharmacokinetic-based drug design tool and method
US09/320,544 1999-05-26
US09/320,372 1999-05-26
US09/320,069 1999-05-26
US09/320,270 1999-05-26
US09/320,545 1999-05-26
US09/320,270 US20020035459A1 (en) 1998-09-14 1999-05-26 Pharmacokinetic-based drug design tool and method
US09/320,372 US20010041964A1 (en) 1998-09-14 1999-05-26 Pharmacokinetic-based drug design tool and method
US09/320,545 US6542858B1 (en) 1998-09-14 1999-05-26 Pharmacokinetic-based drug design tool and method

Publications (3)

Publication Number Publication Date
WO2000015178A2 WO2000015178A2 (en) 2000-03-23
WO2000015178A3 true WO2000015178A3 (en) 2001-07-26
WO2000015178A9 WO2000015178A9 (en) 2001-10-04

Family

ID=27536966

Family Applications (2)

Application Number Title Priority Date Filing Date
PCT/US1999/021001 WO2000015178A2 (en) 1998-09-14 1999-09-14 Computer implemented pharmacokinetics method and program
PCT/US1999/021151 WO2000016231A1 (en) 1998-09-14 1999-09-14 Method for screening and producing compound libraries

Family Applications After (1)

Application Number Title Priority Date Filing Date
PCT/US1999/021151 WO2000016231A1 (en) 1998-09-14 1999-09-14 Method for screening and producing compound libraries

Country Status (8)

Country Link
US (6) US20020010550A1 (en)
EP (2) EP1185948B1 (en)
JP (2) JP2002524809A (en)
AT (1) ATE319136T1 (en)
AU (2) AU767944B2 (en)
CA (2) CA2343914A1 (en)
DE (1) DE69930137D1 (en)
WO (2) WO2000015178A2 (en)

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